Chemical : Potassium 4-{2-oxo-5-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]-4-[4-(tetradecyloxy)phenyl]-2,5-dihydro-1H-imidazol-1-yl}benzene-1-sulfonate
Casrn : 94166-37-7 |
MolName : Potassium 4-{2-oxo-5-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]-4-[4-(tetradecyloxy)phenyl]-2,5-dihydro-1H-imidazol-1-yl}benzene-1-sulfonate |
MolecularFormula : K.C36H43N6O5S2 |
Smiles : CCCCCCCCCCCCCCOc(cc1)ccc1C(C(N1c(cc2)ccc2S([O-])(=O)=O)Sc2nnnn2-c2ccccc2)=NC1=O.[K+] |
InChI : InChI=1S/C36H44N6O5S2.K/c1-2-3-4-5-6-7-8-9-10-11-12-16-27-47-31-23-19-28(20-24-31)33-34(48-36-38-39-40-42(36)30-17-14-13-15-18-30)41(35(43)37-33)29-21-25-32(26-22-29)49(44,45)46;/h13-15,17-26,34H,2-12,16,27H2,1H3,(H,44,45,46);/q;+1/p-1/t34-;/m0./s1 |
InChIK : AWMFGYLMXSKZTP-GXUZKUJRSA-M |
CanonicalSyTyLFy : 73a2717c361b9518 |
TotalMolweight : 743.004 |
Molweight : 703.906 |
MonoisotopicMass : 703.273634 |
CLogP : 6.6944 |
CLogS : -8.228 |
H Acceptors : 11 |
TotalSurfaceArea : 542.78 |
Relative PSA : 0.25467 |
PolarSurfaceArea : 176.38 |
Druglikeness : -29.201 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.45183 |
Molecular Complexity : 0.92528 |
Fragments : 2 |
Non HAtoms : 49 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
StereoCenters : 1 |
Rotatable Bond : 20 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 23 |
Sp3Atoms : 19 |
Symmetricatoms : 7 |
Amides : 1 |
Aromatic Nitrogens : 4 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
2 Click to Load Molecule - Potassium 4-{2-oxo-5-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]-4-[4-(tetradecyloxy)phenyl]-2,5-dihydro-1H-imidazol-1-yl}benzene-1-sulfonate
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